3-[(3R,4S)-4-(dimethylamino)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-yl]propanoic acid

• ChemBase编号: 355107
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: N1(C(=O)c2c(c3nc[nH]n3)cccc2)C[C@H]([C@H](CC1)N(C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1ccccc1c1n[nH]cn1
• InChI: InChI=1S/C19H25N5O3/c1-23(2)16-9-10-24(11-13(16)7-8-17(25)26)19(27)15-6-4-3-5-14(15)18-20-12-21-22-18/h3-6,12-13,16H,7-11H2,1-2H3,(H,25,26)(H,20,21,22)/t13-,16+/m1/s1
• InChIKey: XLSPHIBRPJASPO-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.14468
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6504338
• LogD (pH = 7.4): -1.6521262
• Log P: -1.6406996
• 摩尔折射率: 113.9373 cm^3
• 极化性: 39.108593 Å^3
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.5
• LOG S: -2.79
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 6